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SOCA (2008) 2:145–166

DOI 10.1007/s11761-008-0025-4

SPECIAL ISSUE PAPER

A reference model of virtual service production networks


Christian Zirpins · Wolfgang Emmerich

Received: 22 October 2007 / Accepted: 11 March 2008 / Published online: 25 June 2008
© Springer-Verlag London Limited 2008

Abstract Virtual organisation of collaborative networks 1 Introduction


frequently demands for information and communication
technology to support coordination of cross-organisational After a period of process-orientation [1], current manage-
business process chains. Service-oriented software technolo- ment research highlights organisational networks [2] and col-
gies provide promising means to regulate and enforce coor- laborative networked organisations (CNOs) [3]. In strategic
dination of cross-organisational software service interactions networks, participating companies gather their business pro-
but miss organisational abstractions and methodology. This cesses into pools of core competencies. Subsequently, they
paper proposes a conceptual reference model of collabora- loosely (re-)integrate these assets with respect to require-
tive network coordination that satisfies flexibility and agility ments of customers and markets. Within the network, trust
requirements of virtual organisation by building on common and information-integration between the participants allow
software service abstractions and lifecycle methodology. In restructuring value-chains whenever requirements change.
particular, the model focuses collaborative service networks In the extreme case of virtual organisation [4], any orga-
and introduces the concept of virtual business service that nisational structure is just a virtual capability of the net-
represents business service processes as software service work. Respective virtual organisations (VOs) are realised
abstractions and supports flexible regulation and agile enfor- for a unique mission if and only if the respective business
cement of their coordination by means of software service case occurs. Yet, each strategic decision to restructure the
lifecycle methodology. For demonstration and evaluation cooperative constellation within a network also affects the
purpose, we present a case study of service-oriented systems operational level. Establishing an operative business pro-
analysis for virtual organisation of a collaborative e-science cess chain for cooperation of network participants requires
network that adopts our conceptual reference model. regulation and enforcement of coordination. The regulations
to coordinate network participants and the distribution of
Keywords Virtual service enterprises · Organisational control between them relates to the requirements of a given
virtualisation · Service-oriented ICT infrastructure · mission.
Service-oriented systems analysis · Conceptual modelling Dynamic CNOs rely on integrated information and
communication technology (ICT) for organisational virtuali-
sation. Such networks avoid institutionalisation of centrali-
sed network management functions for shaping, controlling
and evolving temporary VOs. Instead, they meet the needs
for flexible coordination and rapid adjustment by means of
ICT. Requirements for respective ICT infrastructure have
C. Zirpins (B) · W. Emmerich
been thoroughly studied e.g. by Camarinha-Matos et al.
Computer Science Department, University College London,
London, UK [5,6]. In particular, this includes horizontal ICT infrastruc-
e-mail: C.Zirpins@cs.ucl.ac.uk ture as well as vertical ICT infrastructure. Horizontal ICT
W. Emmerich infrastructure provides participants of an organisational
e-mail: W.Emmerich@cs.ucl.ac.uk network with fundamental means of communication (e.g.

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communication networks, security protocols, middleware) abstractions and development lifecycle methods are not suf-
and collaboration (e.g. groupware, workflow, data sharing). ficient. Part of the problem is the lack of conceptual models
Vertical ICT infrastructure provides domain specific support to explain organisational processes and their realisation by
functions in the lifecycle of VOs (e.g. multi agent systems means of service-oriented software technologies. Such refe-
for network initiation or inter-enterprise workflow manage- rence models are however essential parts of any systems inte-
ment systems for network operation). Service-oriented soft- gration approach [5]. Subsequently, there is a clear need for
ware technologies show considerable potential to provide reference models that capture coordination concepts for VOs
some of the most important aspects of ICT infrastructure and associate them with common abstractions and methods
for VOs [6]. On the one hand side, they offer horizontal of service-oriented computing.
techniques for interoperable communication and coordina- In this paper, we propose a conceptual model of virtual
tion of cooperative activities between network participants. business services for the above mentioned purpose. It builds
On the other side, they enable vertical methods for their dis- on the observation that individual missions of VOs always
covery and lifecycle management of their mutual business involve provision of intangible business services—either
processes. exclusively or product-related. Therefore, we adopt a service-
Generally, service-oriented software technologies are based model of dynamic CNOs. We model collaborative busi-
based on common abstractions and methodology of the ness process chains as business service processes and VOs
service-oriented computing (SOC) paradigm [7]. The soft- as their providers. With this approach, we trace back essen-
ware service abstraction represents a self-contained automa- tial tasks of regulating and enforcing network coordination
ted activity that is associated with methods for description, to planning and control of service production. Subsequently,
publication, discovery and access by means of open stan- we introduce a refinement of business services by virtuali-
dardised protocols and languages of Web-based interactions. sation that associates organisational with technical concepts.
The software service composition abstraction represents a Our hypothesis is that business service virtualisation helps
cooperation of multiple software services that is associa- mapping production planning and control in collaborative
ted with methods for coordinative regulation, verification, service networks to flexible and agile software service deve-
enforcement and monitoring by means of open standardised lopment methodology. Furthermore, we claim that a concep-
protocols and languages of Web-based interaction processes. tual reference model of virtual business service production
In particular, software service choreography and orchestra- networks helps analysis of CNOs and modelling their organi-
tion leverage interaction protocols and workflow processes sational virtualisation by means of service-oriented software
for coordinative regulation and enforcement [8]. On the next systems.
level of abstraction Service-Oriented Architecture (SOA) [9] Our conceptual model builds on fundamental concepts of
embodies the formation of software services and compo- business services and their virtualisation as well as mana-
sitions into cooperative information systems. Increasingly, gement of virtual business service production that we have
rationales behind formation of software service abstractions introduced earlier [14]. In this paper we propose a novel
are captured within SOA design patterns [10]. Especially, approach to leverage the fundamental principles within a
common variants of software service composition are being reference model for virtual business services. The model
exposed within software service interaction patterns [11]. introduces advanced concepts that foster organisational flexi-
Recent achievements make SOA pattern knowledge explicit bility and agility by means of SOA pattern abstractions. We
as SOA pattern primitive abstractions [12] that are repor- also introduce a novel application scenario of computatio-
tedly able to drive automated SOA development. Beyond nal chemistry e-Science to demonstrate and evaluate our
that, software service development methodology guides uti- approach to organisational virtualisation. We describe a case
lisation of software service abstractions, patterns and deve- study experiment, in which we apply our reference model for
lopment methods in accordance to business semantics, rules service-oriented systems analysis of collaborative e-science
and processes [13]. networks and their virtual organisation.
While common software service abstractions and methods The rest of the paper gives a self contained description of
fit into many categories of ICT infrastructure for VOs, our approach that is structured as follows: Sect. 2 outlines
service-oriented software technologies are mainly generic fundamental concepts of virtual business service produc-
and do not explicitly address requirements of dynamic colla- tion networks. Section 3 extends the fundamental concepts
borative networks. Management of such networks demands and introduces our conceptual reference model. Section 4
for associated organisational models and technical metho- sketches the e-science scenario. Section 5 presents our case
dology to coordinate dynamic inter-organisational business study of virtual e-Science laboratory organisation. After dis-
process chains by means of integrated collaborative cussion of related work in Sect. 6, the paper closes with a
information systems. As to this, service-oriented software summary and outlook in Sect. 7.

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2 Virtual service production network concepts composed of three types of processes that represent common
concepts of service theory [18]: a support process or back
The reference model we propose builds on a wider set of office to involve and access local resources of the provider, a
conceptual models including basic concepts of business ser- control process to coordinate the provision procedure and a
vices and production networks as well as their integrated core process or front office to interact with the client.
virtualisation [14]. This section will give an outline of these
foundational models. It consecutively describes (1) models 2.2 Virtual Production Networks (VPNs)
of business service transactions and processes, (2) models of
strategic and virtual production networks and (3) a model of The second part of the conceptual models captures
virtual production networks for business services. concepts of dynamic CNOs. In particular, we perceive VOs as
Generally, conceptual modelling is about representing a virtualised form of general production network (PN) [19].
(part of) a complex situation in an abstract manner and with Production networks focus on the management aspects of
precise notation. Applications include the gathering and collaborative networks that relate to co-operative production
representation of information for the solution of complex pro- of some commodity. Figure 2 (top) shows our model of pro-
blems from technical or organisational domains [15]. duction network concepts.
Conceptual modelling often builds on object-oriented The conceptual model identifies the roles of brokers,
methods. They promote a good level of abstraction and poten- producers and coordinators as specialisations of general
tially lead to comprehensive, maintainable and reusable networked companies. Production management splits into
models. Subsequently, we use the unified modelling lan- production planning (PP) and production control (PC) on the
guage (UML), which seems appropriate for our rather abs- level of network and node. In this context, network-level pro-
tract modelling level of virtual organisation concepts [16]. duction planning builds on the given potential of node-level
UML offers common object-oriented abstractions as well producers. These offer individual production programs and
as the ability to configure it for specification of applica- processes that are combined on network-level with respect
tion requirements and is therefore well suited for conceptual to market requirements. Likewise, network-level production
modelling. In particular, UML provides use case diagrams control involves initiation, monitoring and assurance of indi-
as means to model application domains. They show systems vidual production processes on node-level. We regard node-
on a high level of abstraction as use cases that are relevant to level management largely as self-contained responsibility of
given actors. In the following, we utilise use case diagrams production units and focus on the aspect of network-level
to specify our conceptual models. management (of production). In particular, we are interested
in regulation (planning) and enforcement (control) of coor-
2.1 Business services (BSs) dination between cooperative activities of producers. Regu-
lation and enforcement on network-level are responsibilities
The first fundamental part revolves around the economic of broker and coordinator roles.
notion of service. Figure 1 (top) shows the conceptual model The subsequent model of virtual production networks
of business services (BSs) as use case diagram. Generally, (VPNs) captures virtualisation of management aspects pri-
we will however often use the simple term service for both marily on network-level. Figure 2 (bottom) shows the model
software and business services unless ambiguous. diagram. The crucial point is to be able to deal with regula-
Our model essentially adopts the three classical perspec- tion and enforcement of coordination in a frequent and ad hoc
tives of economic service definition approaches: potential-, manner. Based on findings from organisation theory [20], we
process- and result-orientation [17]. We consider those as assume that coordination is embodied in the complex inter-
phases in a procedural model of service transactions that action procedure between network participants. VPN bro-
involves client and provider roles. Providers create potential kers utilise readily prepared programs and plans for program
for providing services in the pre-contact phase, while clients adaptation as means for ad hoc regulation. VPN coordinators
inspect and select them. Actual provision is happening in the enforce coordination rules by controlling the global interac-
contact phase that includes mutual activity and interaction of tion procedure of virtual production networks in operation.
client and provider. Thereafter in the post-contact phase, pro-
viders offer support and are free to analyse and optimise their 2.3 Virtual Business Services Production Networks
services. Clients do benefit from lasting effects of provision. (VBSPNs)
The crucial point why to look at services is the predomi-
nant characteristic of their contact phase essentially being Fundamental conceptual modelling concludes with a
an interaction process. Subsequently, we model the concept combined model of service production in virtual production
of business service process (BSP) as shown in Fig. 1 (bot- networks, where virtualisation of services allows for structu-
tom). The model refines the service contact phase as being ring and automating certain production management tasks.

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Fig. 1 Conceptual models of


business services (top) and << business process >>
business service processes Business Service
(bottom) Extension Points

<< include >> << include >> << include >>

Pre-Contact Phase Contact Phase (BSP) Post-Contact Phase


Extension Points Extension Points Extension Points

production and
transfer (delivery) cooperation and
consumption
planing and
preparation analysis and information utilisation
support and selection

interaction
offer and provision selection and usage
Provider Client

<< ext. process >> << int. process >>


BSP Back Office Support Activity
Extension Points << include >> Extension Points

control provision
coordinates
<< include >>
control provision
<< include >> << ext. process >> Provider << int. process >>
Contact Phase (BSP)
BSP Control Control Activity
Extension Points << include >>
Extension Points Extension Points

<< include >> control


coordinates

interaction provision
<< ext. process >> Client << int. process >>
BSP Front Office Core Activity
Extension Points << include >> Extension Points

We refer to the resulting type of network as virtual business physical or institutional aspects of a real object and thereby
service production network (VBSPN). affect its behaviour [22].
Figure 3 shows a model of derived roles in virtual service It is the objective of our service virtualisation concept
production networks. An initial observation identifies service to replace the inherent business service interaction proce-
clients as special producers of general service production net- dure with an ICT-based interaction process, whereby this
works, as they act as “external production factor” in service leads to the possibility of applying structured and automated
theory and actively participate in operational production of methods to the VPN management tasks. The resulting ICT
service processes. Members of a collaborative network in system, which can be considered a virtual business service, is
different roles take over the service provider part. supposed to make an associated business service production
Virtualisation of an object refers to the substitution of its network behave more flexible and agile.
physical or institutional aspects with ICT representations, Figure 4 shows the respective conceptual model of virtual
which leads to additional functionality or utility [21]. For business services (VBSs). The conceptual model of virtual
example, substituting institutional management structures of business services is an extension of the conventional service
a CNO by means of ICT infrastructure is supposed to enable phases by variations with respect to a virtual business ser-
cooperative structures within the network to adapt more qui- vice process (VBSP). This goes along with the mapping of
ckly to market requirements. Conversely, virtuality can be role associations to the extended role model. Here, the asso-
considered a property of an ICT system that represents ciations of the service model roles with phases of service

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Fig. 2 Conceptual models of


production networks (top) and Production Management
virtual production networks
<< include >>
(bottom) << include >>
manage-
ment of
Production Planing Production Control
production
units and
network
<< include >> << include >> << include >>
<< include >>

PP Network Layer PP Node Layer PC Node Layer PC Network Layer

control of controls
network planing planing of production units network
production units

gets controlled

PN Broker PN Producer PN Coordinator

Networked Company

network planing controls


PN Broker PN Producer gets controlled network PN Coordinator

PP Network Layer PC Network Layer

<< extend >> << extend >>


implements
PP Network Layer PC Network Layer
in VPN as Plan & in VPN as Inter-
Program Creation action Control
regulates
interaction control
ad hoc regulation in network of network
of coordination

VPN Broker VPN Producer VPN Coordinator

transactions merge with associations of virtual production provide communication endpoints for access on network-
network roles with the tasks of production management. The level. We substitute these endpoints by ICT-based interfaces
resulting responsibilities of roles are essentially enabled by and adopt the software service abstraction as implement.
the way in which virtualisation of the service process is achie- Such virtualised communication endpoints allow for descrip-
ved. tion, publication, discovery and access by means of software
Figure 5 shows the virtualisation strategy for business ser- service lifecycle methods.
vice processes. It is twofold: On the one hand, we substitute Based on the service virtualisation strategy, we refine VPN
service support, control and core processes by ICT represen- management tasks as activities of the virtual business service
tations of interaction process fragments and adopt the soft- transaction and utilise substitution effects for their ICT sup-
ware service composition abstraction as implement. Such port. The diagram shown in Fig. 6 models these associations.
virtualised business service interaction procedure allows for The general idea is to perceive the interactive business ser-
coordinative regulation, verification, enforcement and moni- vice process as embodiment of network coordination. Thus,
toring by means of software service composition lifecycle operation of the virtual business service process in the vir-
methods. On the other hand, we assume that activities of tual contact phase is a specialisation of network coordination
network participants that build on their internal processes enforcement. Software service representations of business

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Fig. 3 Roles in virtual business


service production networks

Fig. 4 Conceptual model of


virtual business services (VBSs)

service processes embody explicit and formal specifications service development lifecycle methods for virtual business
of production control and are capable of automated execu- service processes allow for a priori production planning as
tion. On the other side, planning and evaluation of virtual programs, their prompt enforcement and subsequent analy-
business service processes in the virtual pre- and post-contact sis. Additionally, the definition of software service develop-
phases specialise network coordination regulation. Software ment methodology allows planning for rapid adaptation of

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Fig. 5 Conceptual model of virtual business service processes (VBSPs)

programs for individual virtual business service production clients. Service provision refers to administrative procedures
networks as well as for sustainable evolution of programs. that make service content accessible to clients. With respect
to this distinction, we refer to parts of the service process
realising content as service assets and to those realising pro-
3 Virtual service production network reference model vision as service capabilities. Separation of service content
and provision leads to some advantages as regards service
After fundamental deduction of general principles, we will virtualisation:
now introduce an optimised model for virtual business ser-
vice production networks. On the one hand side, we will show
a way to re-structure business service processes in order to – Content corresponds to provider core competencies and
streamline their virtualisation. On the other side, we will des- provision to coordination of clients and providers. This
cribe a pattern concept that supports flexibility of business mirrors the organisational structure of node- and network-
service processes for individual provision and corresponds level.
to the goal of supporting individual business process chains – Content often corresponds to physical processes. Provi-
for specific missions of virtual organisations. The optimised sion often corresponds to informational processes. Res-
model has been developed as conceptual foundation of the pective structuring of service processes leads to partitions
PARIS research project, where it defines the semantics of a that show homogeneous virtualisation potential. Provi-
software architecture for virtual service enterprises [23]. It sion processes often show a high potential of continuous
is however not restricted to the PARIS software architecture virtualisation.
but provides a self-contained conceptual reference model for – Separation of content allows for its encapsulation and
virtual business service production networks. underpins the status of providers as autonomous compa-
The basic idea of the refined business service model is nies.
to introduce and separate the concepts of service content – Separation of provision allows for integrative and joint
and provision. Service content represents the actual busi- virtualisation of interactive aspects of the service process
ness value of a service that constitutes its usefulness for for all involved roles.

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Fig. 6 Management concepts


for virtual business service
production

In more detail, a service builds on a set of assets, jointly 3.1 Conceptual service model
known as service core. Assets represent procedures that rea-
lise content. They are self-contained and encapsulate their Conceptual modelling of optimised virtual business services
details that remain internal to the producer. Their external builds on the fundamental models of virtual business ser-
interaction however is well defined and it is possible to com- vice production networks up to the general model of virtual
bine assets without side effects. Each asset goes along with a business service transaction phases (Fig. 4). Subsequently,
capability that represents administrative procedures to access the refined virtual business service process is specialised
the content. We refer to such capabilities as local capabili- as shown in Fig. 7. The major difference with respect to
ties. In general, capabilities are self-contained and explicitly the general model shows in an alternative process structure
expose their details to any network participant. Their interac- as regards separation of content and provision. The classi-
tion procedures are well defined and they serve to coordinate cal process structure, as introduced for business services, is
involved roles. It is also possible to combine capabilities in present on the left. The three cases in the middle of the dia-
order to assemble various assets into a service. Combination gram reflect the new structure. Here, content extends the case
of local capabilities is subject to specific capabilities imple- of support activity and leverages it to represent an internal
menting global coordination. We refer to such capabilities as process of a provider. A symmetrical case exists for core
global capabilities. As the entire set of service capabilities activity as an internal process of a client that we refer to as
literally wraps around service core assets, we refer to it as demand. Control activities together with all external parts
service shell. of the business service process merge into a single case

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Fig. 7 Interaction-centred structuring of virtual service process

provision that represents interaction processes to coordinate responsibilities of roles related to virtual business service
administrative procedures between clients and providers. production control.
Similar to the fundamental models, we then extend the Roles essentially refine those of the fundamental concep-
cases of the alternative business service process into vir- tual models. In terms of control, the refined coordinator role
tualised counterparts. We extend content and demand into splits into distinct responsibilities of network producers and
assets and consumption. As explained above, extension leve- broker. Producers are obliged to control local capabilities
rages the interaction aspect and introduces virtualisation by related to their assets. In turn, the network broker takes over
substitutions in the form of software services. We further control of global capabilities that embody coordination of the
extend provision into capabilities with local and global refi- VBSP as a whole. Together, local and global service capa-
nements. Again, extension leverages the interaction aspect bilities build a specialised form of production control that
and introduces virtualisation by substitutions in form of soft- enforces coordinative regulations on network-level. Automa-
ware service compositions. Together, assets, demands and ted interoperable software service orchestration and access
capabilities make up the refined virtual business service pro- underpin these responsibilities.
cess. Compared to the fundamental model it shows a more Furthermore, we anticipate the operational variation of
pragmatic set of concepts that consider characteristics of capabilities with respect to specific missions of business
organisational structure and virtualisation. service provision. We address this by the case of specific
enforcement. Enforcements are variable instances of general
coordinative regulations that cater for specific requirements
3.2 Virtual service production control of a VO mission. As we will show in our case study, such
variation of enforcement especially affects non-functional
Based on the concepts of refined virtual business service properties of business services. A similar distinction of type
processes, Fig. 8 shows a diagram that models respective and instance applies to software service abstractions.

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Fig. 8 Control-related role functions and variation points

Like in the fundamental model, virtual business service adjustment and evaluation tasks explicitly relates to the inter-
production control on node-level comes in a specialised form action aspect in form of capabilities. On network-level of
of virtualised support and control activities. These are present the fundamental model, VBSP creation involves a broker
as assets and demands in the refined VBSP model. Producer that plans and creates control aspects of VBSPs and adjusts
and client roles take over responsibility for implementation them with respect to support and core activities. As regards
and control of these management cases that relate to their VBSP utilisation, brokers evaluate VBSP instances in terms
internal processes. of effectiveness and efficiency. The refined model extends the
fundamental cases. Here, brokers are sighting asset-specific
3.3 Virtual service production planning local capabilities of providers and developing coordinative
global capabilities to integrate them into a complete virtual
The last part of the reference model concerns virtual business business service process. After provision of a service, they
service production planning. Figure 9 shows the respective analyse the actual interactions that resulted from the control
model part. It builds on an extended perspective of the funda- process of capability enforcement. The responsibilities of
mental model (upper part of Fig. 6). The extended perspective roles for virtual service production planning essentially build
additionally covers use cases regarding creation and utilisa- on software service and composition development methods
tion of virtual business service processes on network- and for description, publication, discovery, verification and moni-
node-level. toring of assets, demands and capabilities.
On node-level, providers are concerned with VBSP crea- As regards support of individual VBSPs, we propose
tion in two cases. First, they plan and create support activi- pattern-based extensions of planning and control cases. In
ties that they are intending to provide. Second, they adjust terms of VBS production planning, we extend use cases
them with respect to the global service process. In the refi- related to the development of capabilities into a regulation
ned model, providers do not only develop internal assets, activity that utilises patterns of coordination. In terms of
but also related local capabilities. They adjust their local virtual business service production control, we extend use
capabilities with respect to global capabilities, thereby focu- cases of capabilities within the VBSP into an enforcement
sing on interaction. Clients are involved in VBSP creation activity that is one of many possible instances of a coordi-
by adjusting their demands with the offered service pro- nation pattern. The crucial feature of this concept is the 1-
cess. In terms of VBSP utilisation, they are evaluating the to-n relationship of regulation patterns and enforcement ins-
experience of a VBSP instance. We note that the scope of tances. Pattern-based regulation covers (a) general principles

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Fig. 9 Planning-related role functions and variation points

to coordinate providers and clients as well as (b) various spe- Applying one of the orchestration idioms to the interac-
cific possibilities to enforce them. With respect to the under- tion pattern leads to resolution of the regulative patterns into
lying concept of interaction-based business service process a distinct enforcing instance. Such an instance is effectively
virtualisation, we capture general principles of coordination an operational interaction control procedure with individual
as design patterns of interaction choreography (choreogra- non-functional properties. Based on those properties, resolu-
phy patterns) and refer to this type of planning as interaction tion of regulative patterns into enforcing instances happens
regulation. Interaction regulation generally builds on soft- ad hoc with respect to requirements of a specific VO mission.
ware service choreography as a means of protocol specifica- Technically, model-driven development approaches for soft-
tion, whereby choreography patterns correspond to software ware services offer ad hoc transformation of software service
service interaction patterns. Subsequently, we capture varia- composition patterns into respective instances.
tions of coordination enforcement as implementation pat-
terns of interaction orchestration (orchestration idioms) and
refer to their planning as orchestration regulation. Orchestra- 4 Scenario: virtual organisation in e-Science
tion regulation generally builds on software service
orchestration as means of workflow specification, whereby We will now introduce a scenario of service production that
orchestration idioms correspond to SOA design patterns. We promises high potential for as well as benefit from virtual
note, that our pattern concept requires an explicit and formal organisation. The scenario originates from the context of
specification to be used as parts of VBSPs. This is given by e-Science in the field of computational chemistry. It builds on
SOA patterns that are based on explicit SOA pattern primi- the research method of polymorph prediction and its imple-
tives. mentation in computational grids. Next, we will first outline

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following computations are generally independent and the-


refore might be split into nested parallel runs. Each such
run starts with an initial MOLPAK computation followed
by parallel runs of DMAREL computations. In the end (and
actually in between), result data needs to be converted into
formats acceptable by algorithms to compute and human
scientists to access. The later case takes on the form of visua-
lisation as scatter plot diagrams. Finally, result data is persis-
ted in a database and published for access by collaborating
scientists.

4.2 Laboratory organisation and virtualisation

Due to its high computational demand and natural paralle-


lism, the computational approach to polymorph prediction
can considerably benefit from grid-based implementation in
general and high throughput computing in particular [28].
An according implementation of polymorph search processes
has been realised at UCL [27]. It uses service-oriented work-
Fig. 10 Polymorph search workflow [27]
flow techniques to capture the experiment process and control
execution of its activities in different organisational units.
Those units are thereby integrated into an e-Science labora-
the research method in general. Then we describe its grid-
tory for polymorph prediction. At the moment, the laboratory
based implementation at University College London (UCL)
mainly consists of an interactive workplace and result data-
and its extension to a virtual laboratory in the UK e-Science
base at the UCL chemistry department, experimental control
network. In particular, we will highlight requirements of
and other auxiliary functions (e.g. data transformation) at
experimental variation.
the UCL computer science department and the UCL Condor
high-throughput commodity computing pool for experiment
4.1 Polymorph prediction research method computations.
As it turned out, even the large Condor pool at UCL (980
The research method of polymorph prediction builds on the + nodes) is fully utilised by a polymorph prediction expe-
observation that organic molecules tend to appear in different riment and not all computational job requests can be ser-
forms of crystal structures (polymorphs) that exhibit distinct ved in parallel. This leads to frequent demand for additional
physical properties. For many molecules, the range of poly- grid resources [29]. A potential solution to this problem is to
morphs is initially unknown. Utilisation of molecules howe- extend the local computing pool by grid resources of scienti-
ver depends on their physical properties and prediction of fic organisations in the collaborative UK e-Science network
their polymorphs is therefore highly desirable (e.g. in phar- and execute individual experiments within virtual e-Science
maceutical industry, patents need to refer to specific poly- laboratories. Federated Condor clusters that are similar to
morphs). that of UCL, are being provided e.g. by the Universities of
The computational approach to polymorph prediction Cardiff and Cambridge. Other Condor pools exist at the Uni-
tackles the problem in a systematic way [24]. The idea is to versities of Aston, Westminster and Southampton as well as
first compute (parts of) the theoretical packing of a molecule Imperial College. Additionally, a virtual e-Science laboratory
into crystal structures with algorithms like MOLPAK [25]. can benefit from various scientific and auxiliary services from
The next step is to compute the physical properties of each participants of the UK e-Science network. An example is the
crystal structure (to a certain degree of accuracy) with algo- utilisation of plotting functionality from the University of
rithms like DMAREL [26]. Finally, scientists assess lattice Southampton e-Science Centre. Another potential function
energy and molecular volume of different crystal structures to be integrated is publication of experimental result data via
to predict their thermodynamic plausibility. scientific mediator facilities such as the CCLRC data por-
Figure 10 shows the process of computational polymorph tal [30]. A framework of mutual agreements in context of
prediction experiments. It starts with specification of the mostly national e-Science initiatives provides the strategic
molecule in question as well as search parameters like the network from which to initiate virtual laboratories to run
range of packing and required accuracy of properties. The specific experiments.

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4.3 Variation of Polymorph Prediction Experiments service-oriented software system development and execution
and we refer to respective development environments and
General polymorph prediction experiments vary in terms execution plattforms as e-service management systems. An
of completeness and precision. Broad experiments serve to example of concrete e-service architecture and an e-service
identify interesting candidates for further examination. They management system is being developed in the PARIS pro-
consider fewer packing-alternatives and compute physical ject [23]. PARIS includes conception of a pattern-based
properties with less precision. Deep experiments have the e-service SOA and a service-oriented development lifecycle
purpose of accurately predicting single polymorphs. They methodology for e-service management. These conceptions
need to consider all possible packing-variants and compute are being realised by means of a model-driven e-service deve-
properties as exact as possible. lopment environment and a grid-based e-service execution
Different types of experiments make similar functional plattform.
requirements on virtual laboratories, but non-functional In this paper, the focus is on the conceptual reference
requirements vary. Deep experiments require the highest model that (a) defines semantics of e-service (management)
possible level of computational throughput performance. A systems and (b) provides for starting their lifecycle by means
virtual lab can achieve this by involving as many grid pool of requirements analysis. In the following we will use the
providers as possible and delegating as much as possible concepts of the reference model to analyse the accomplish-
workload to them. Broad experiments demand less compu- ment of polymorph prediction experiments in collaborative
tational performance but a higher level of agility to set-up e-science networks and to model requirements for e-service
and run experiments of a series with minimum delays. A (management) systems that support coordination of virtual
virtual lab can obtain this quality by simplifying coordina- laboratories. Initially, we will use the conceptual reference
tive regulations and minimising participating grid pools, thus model to analyse polymorph prediction experiments in terms
lowering administrative overhead. of points, where regulating and enforcing coordination of
We also mention varying requirements of confidentia- cooperative activities between participants of a virtual labo-
lity, trust and security depending on different research sub- ratory is necessary. Subsequently, we turn those points of
jects and contexts. For example, research in pharmaceutical coordination into parts of a virtual service process. We then
context must not reveal details of possibly highly confiden- identify roles and functions to plan and control polymorph
tial molecule data. The virtual lab must therefore adjust its prediction laboratories as virtual production networks for
administrative procedure to prevent unauthorised access to scientific services. These virtual scientific service produc-
experimental data. tion networks consider variants and variable requirements of
individually requested experiments by means of patterns. In
particular, we identify classes of interaction regulation for
5 Case study: virtual e-Science services general experiments as well as classes of orchestration regu-
lations for specific requirements.
We will now use the e-Science scenario for a case study, in
which we apply our conceptual reference model to analyse 5.1 Analysis and modelling of experiment processes
coordination aspect of polymorph prediction experiments in
order to realise virtual organisation of collaborative e-Science The first step towards virtualisation of polymorph prediction
networks by means of service-oriented software laboratories is to analyse the coordination aspects of the expe-
technology. Generally, the reference model helps realising riments they carry out. Our method to do so is by structuring
virtual organisation of collaborative service networks by the experiment process into components of a virtual business
means of service-oriented system analysis. The model pro- service process. As to this, the reference model proposes the
vides concepts for analysis of collaborative service networks concepts of assets, capabilities and demands.
and deduces requirements for service-oriented software sys- In terms of assets, which represent core competencies of
tems that support flexible and agile coordination of collabo- providers to produce content, polymorph prediction labora-
ration in the network. tories predominantly consist of computations in the form of
Service-oriented software systems for coordination of col- grid jobs in general and MOLPAK and DMAREL jobs in par-
laborative service networks have the task of planning and ticular. Additional assets include scientific services like graph
controlling virtual service processes (VBSPs) of virtual ser- plotting, (meta-)data publishing and auxiliary services like
vice enterprises (VBSPNs). Their system architecture maps result data transformation. Regarding demands of polymorph
service process ressources and structures onto distributed prediction experiments, which represent client side activities
systems of atomic and composite software service compo- to consume service content, we identify the specification of
nents that we refer to as e-service systems. The system life- experiment subject (i.e. definition of molecule) and para-
cycle maps planning and control of service processes onto meters (e.g. types of packing and accuracy of properties),

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monitoring of the experiment, assessment of result visuali- that we deduce from general roles of the reference model.
sation and download of result data. General responsibilities to plan and control VSSPS translate
The remaining parts of the virtual service process fall into the ability to regulate and enforce coordination of coope-
into the category of capabilities, which represent adminis- rative activities between participants of a VSSPN. We show
trative procedures to coordinate cooperation of assets and this first for control and thereafter for planning.
demands for service provision. The first type of local capa- Figure 12 shows the components that we have already
bility relates to coordination aspects of individual assets. In identified as parts of the VSSP. In particular, the diagram
polymorph prediction experiments, this translates to coordi- puts them in association with roles of a specific VSSPN that
nation of cooperation with grid pools and services. In we deduce from the three basic role categories of the refe-
particular, we identify the need for local capabilities to coor- rence model. The first role category is the provider, which
dinate grid job submission, result transformation, result represents responsibility for realisation of assets including
visualisation and dissemination management. The second provision of the assets themselves as well as control of local
type of global capabilities relates to coordination aspects bet- capabilities. With respect to specific VSSP assets, a VSSPN
ween assets and interconnects local capabilities. In the sce- firstly need the role of a grid job manager for realising gene-
nario, we identify respective capabilities to coordinate series ral job submission in Condor pools and refined roles of packer
of MOLPAK and DMAREL computations with respect to and analyst for realising MOLPAK and DMAREL compu-
management of molecule packing and packing analysis in an tations therein. Roles realising assets that relate to secondary
experiment. We also identify the need for a capability to coor- services include scientific service provider and data portal
dinate scientific and auxiliary services as well as demands owner for result visualisation and dissemination. We also
with respect to handling of results. Finally, a top-level poly- identify the central role of a polymorph prediction service
morph prediction capability needs to coordinate overall ser- provider. On the one hand, this role is a provider of various
vice provision for search specification demands. auxiliary services like data transformation in the course of
We also analyse relationships between capabilities and the experiments. On the other hand, this role is also a broker who
components they coordinate. In particular, the global poly- governs VSSPNs in the collaborative e-Science network.
morph prediction capability negotiates between search spe- The second general category of roles is the broker, which
cification demands and the main experiment phases that are represents responsibility for control of global capabilities.
coordinated by packing management, analysis management Based on the global capabilities of the polymorph prediction
and result handling capabilities. In turn, packing and ana- VSSP, we identify the roles of four coordinators with respect
lysis management capabilities coordinate local job submis- to the aspects of managing molecule packing and crystal ana-
sion capabilities and search monitoring demands. The result lysis, handling result data evaluation and running the overall
handling capability coordinates local result transformation experiment. However, these roles commonly appear in com-
and visualisation capabilities as well as result download and bination with a provider role. We therefore model them as
data assessment demands. abstract and capture logical combinations with provider roles
The identified components and relationships make up a as refinements. Note, that different such combinations are
virtual scientific service process (VSSP) that captures coor- possible. Specific experiments need to have exactly one refi-
dination aspects of polymorph prediction experiments. In nement for each role. Different choices correspond to expe-
Fig. 11, we model the process by means of use cases and riment variations and their different requirements.
associations that extend respective concepts of the reference The final role category is the client, which represents
model. The result is a systems requirements model for responsibility for “provision of demands”, meaning active
polymorph prediction VSSPs that indicates specific software consumption of results. For polymorph prediction experi-
services and service compositions of respective e-service ments, all demands of the virtual service process relate to
systems. the scientist in charge. This translates to the more technical
role of polymorph prediction grid user, which goes along
5.2 Planning and control of virtual laboratories with the responsibility to provide demands in some form of
human computer interface.
Based on the analysis of polymorph prediction experiments After identifying the roles of VSSPNs as well as their
and their modelling as VSSP, we now continue following the responsibilities with respect to control of experiments, we
reference model to analyse the organisational structure of now turn to responsibilities of these roles for planning of
a respective collaborative e-Science network and associated experiments in the context of the collaborative e-Science net-
virtual laboratories to plan and control VSSPs. The way to do work. The reference model defines responsibilities of roles
so is by modelling virtual laboratories as specific VBSPNs in terms of planning virtual business service processes. This
that we refer to as virtual scientific service production net- includes development of assets as well as development, sigh-
works (VSSPNs). We therefore identify various specific roles ting and adjustment of local and global capabilities. Because

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Fig. 11 Polymorph prediction experiments as virtual service process

Fig. 12 Virtual polymorph prediction lab control

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Fig. 13 Virtual polymorph prediction lab planning

we identified VSSPN roles as refinements of generic roles, properties. They do however not restrict the enforcement of
we already know their responsibilities in terms of planning such regulations in terms of necessary orchestration activities
in general. Yet, the fact that many roles are combinations and assignment of responsibility for their execution. Thus,
of providers and brokers demands for further clarification. we separate the general principle of coordination, which
We mentioned earlier that this has the genuine purpose to always remains the same, from the specific mechanism of
allow shifting responsibilities for control of global capabili- enforcement, which is different for each variation of the
ties between provider roles in order to meet non-functional experiment. For instance, the packing management pattern
requirements of experiment variations. This however does includes interactions of MOLPAK parameters from the grid
not mean that providers share responsibility for planning glo- user to polymorph prediction packers and subsequent interac-
bal assets: During investigation, we learned that planning the tion of results in the reverse direction. Additional regulations
general method of the experiment is very much in the hand ensure eventual interaction of consolidated results to the next
of the scientist in charge and mostly done in association with stage of analysis management and so forth.
the role of general service provider for polymorph prediction Conversely, orchestration idioms correspond to
experiments. We reflect this in our model by restricting global non-functional requirements of experiment variations for
planning activities to this role. Accordingly, provider roles polymorph prediction. In Fig. 14 they are modelled as
that relate to grid resources or scientific services only need «idioms». Each of the idioms captures a distinct strategy to
to plan activities for assets and local capabilities. Figure 13 implement the enforcement of general interaction patterns
shows these responsibilities between derived VSSPN roles by translating them into specific orchestration procedures
and planning related activities of the conceptual model. and assigning executive responsibilities to specific VSSPN
roles. The design of implementation strategies mirrors requi-
5.3 Modelling experiment variation with patterns rements of experiment variations and translates into non-
functional properties of resulting organisational structures.
The final aspect of the case study is about analysing varia- We outline their strategies on organisational level for expe-
tions of polymorph prediction experiments and translating riment variations as follows:
them into a flexible organisational structure of virtual labo-
ratories that can be rapidly reconfigured. For this purpose, Broad (series of approximating experiments requi-
the conceptual reference model offers the concept of pattern- ring agility) Implementation strategy translates
based regulation. In particular, this includes regulating coor- interaction patterns to orchestration activities
dination of cooperation by means of interaction patterns and of single consolidated capability enforcement
regulating enforcement of coordination by means of orches- instances for centralised execution by poly-
tration idioms. morph prediction service providers. The goal
Interaction patterns for VSSPNs correspond to VSSP is to minimise deployment and interaction bet-
capabilities. In Fig. 14 they are modelled as «patterns». From ween global capabilities.
an organisational perspective, they restrict interactions bet- Deep (single detailed experiment requiring through-
ween participants in terms of content and causal/temporal put performance) Implementation strategy

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Fig. 14 Patterns of polymorph prediction experiment variation

translates interaction patterns to orchestration 5.4 Discussion of results


activities of many interrelated capability
enforcement instances for decentralised exe- During the case study, we applied our conceptual reference
cution by a maximum of providers. Load model for organisational analysis of computational chemis-
balancing of global capabilities results in opti- try e-science. We first analysed polymorph prediction expe-
mised performance and scalability. riments in terms of their underlying virtual scientific service
Confidential (experiment on classified subject requiring process. We then deduced roles that take over responsibili-
confidentiality) Implementation strategy trans- ties to plan virtual scientific service production in the context
lates interaction patterns into orchestration of a collaborative e-Science network and control it in vir-
activities of few interrelated capability enfor- tual scientific service production networks. Finally, we refi-
cement instances for execution by a set of trus- ned the virtual scientific service process in order to support
ted providers. Limiting data visibility and frequent operational variations of virtual scientific service
reducing interaction of global capabilities production.
minimises risk of disclosure. The result is a detailed systems requirements model that
Open (cooperative experiment requiring trans- describes the functionality of a service-oriented ICT infra-
parency) Implementation strategy translates structure (e-service management system) for collaborative
interaction patterns into orchestration activi- e-Science networks to coordinate virtual laboratories. This
ties and combines them into a general capabi- infrastructure is capable of planning and controlling virtual
lity enforcement instance for replication and scientific service processes for polymorph prediction expe-
execution by all providers. Sharing of proce- riments with operational variation. The model also indicates
dure and state between global capabilities service-oriented software architecture of individual ICT
maximises individual insight. infrastructure for virtual laboratories (e-service system). It
identifies specific software services and their compositions
by means of software service choreographies and orchestra-
Combination of patterns and idioms results in the desi- tions as well as the classes of SOA patterns for variation
red effect on the organisational structure of VSSPNs. Once points.
that regulation of patterns and idioms is finished in a one- Thus, the results of the case study corroborate our initial
time effort, it is possible to adjust VSSP control for each hypothesis. First, the organisational model of virtual labora-
VSSPN individually. Based on one or more variants, res- tories indicates fitness of the reference model for analysis of
pective idioms allow for transformation of interaction pat- organisational scenarios and modelling of organisational vir-
terns into procedures and assignments of orchestration-based tualisation. Second, the service-oriented ICT infrastructure
enforcement that result in optimised organisational structure for collaborative e-Science networks and virtual laborato-
with adequate non-functional properties. ries supports our business service virtualisation approach for

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VO production planning and control by means of software argumentation of Camarinha-Matos, our conceptual model
service development methodology. classifies as enterprise engineering reference model for vir-
tual business service production networks. In ARCON termi-
nology, it describes the inside perspective of organisation as
6 Related work regards structural, functional, componential and behavioural
perspectives on general concept level. The outside perspec-
As research on CNOs and VOs has been gaining considerable tive is present with aspects of market and support dimensions.
momentum over recent years [31], our work is far from being
isolated. To the best of our knowledge, the approach of orga- 6.2 Service-based modelling of VOs
nisational business service virtualisation based on service-
oriented software technologies is unique. Yet, the work of Turning to specific approaches, a number of projects in the
several projects from the research communities of enter- above mentioned areas proposed conceptual VO models that
prise engineering (e.g. around GERAM), collaborative net- somehow relate to an economic notion of service. From the
works (e.g. around PRO-VE, VOSTER, ECOLEAD) as well area of enterprise engineering, the GLOBEMEN project pro-
as database and software technology (e.g. around ICSOC, posed a reference model that refers to a similar type of
NESSI, S-CUBE) led to results overlapping with parts of service-based VO then our work. The virtual enterprise refe-
ours. In the following, we describe links to related work as rence architecture (VERA) [34] includes service virtual
regards (1) VO concepts and modelling, (2) VO models based enterprises (SVE) as a distinct type of virtual enterprise for
on business services, (3) models of organisational virtualisa- service production matters that are part of more general pro-
tion based on software services and (4) virtual organisation duction missions for one-of-a-kind products [35]. SVE ser-
of research laboratories. vices build on a collaborative service reference model [36]
that primarily targets management aspects. It is not concerned
6.1 VO concepts and modelling with service virtualisation or service-specific coordination
approaches. Compared to our work, SVE and the collabora-
The most elemental foundation of our work is the VO concept tive service reference model offer a complementary approach
itself. As a wider consensus about virtual and other forms of on management level and underpin the relevance of a busi-
networked organisation has been a gradual achievement of ness service-based perspective.
the last decade, we shall define a respective point of refe- In an approach from the area of service engineering, the
rence first. Primarily, we refer to the basic concepts covered FRESCO project investigated system requirement models
by economic perspectives and base our fundamental unders- of business service collaboration and their implementation
tanding of VOs on reference models like that proposed by based on software service infrastructure [37]. The focus is on
Katzy et al. [32]. Our conceptual model specialises these supply chain type organisation of b2b e-Commerce scenarios
fundamental aspects towards more specific aspects of virtual that builds on a process-based model of business service col-
production networks for business services. In the schema of laboration. A service-engineering platform offers lifecycle
Katzy, the characteristics of these networks resemble those support for definition, enactment and evolution of collabo-
of supply chains overlaying hub-and-spoke structures. rative services. The platform implementation adopts Grid
In more practical terms, the multitude of aspects that one and Web Service interaction process technologies. Our work
needs to consider for VOs calls for multiple models with adopts experiences with business service modelling in
different purposes and perspectives as well as on different FRESCO. Our conceptual model provides an organisational
levels of abstractions and for different audiences. In order to background, refines the business service model and leverages
classify our own modelling approach, we use two existing it on an abstract level.
VO modelling frameworks as references. The first one was An example of an infrastructure approach from the data-
proposed by Loeh et al. [33]. The secon, one was proposed base area, that employs a system requirement model of busi-
by Camarinha-Matos and Afsarmanesh [3,16] as part of the ness services, is the CrossFlow project [38]. Its background
ARCON reference model. With respect to the modelling fra- is the dynamic outsourcing of a part of the business process
mework of Loeh, the conceptual model we propose has the of a company to another company that provides this part as
purpose of explaining our general approach to organisation a service. The resulting bilateral supply chain organisation
and its technical virtualisation. It is an enterprise engineering builds on service contracts. A cross-organisational workflow
type model that serves as a guideline to specify models of platform layer supports contract establishment, infrastructure
virtual organisations in concrete scenarios. These are system configuration, contract enforcement and infrastructure dis-
requirement models with the purpose of describing specific posal. The system requirement type service process model
forms of virtual organisations and their implementation by is typical for technically biased infrastructure approaches.
means of (service-oriented) ICT infrastructure. Following the Compared to this, our service process model offers the benefit

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of an organisational dimension to embed technology in the VO. We consider the rule-based approach to coordination
enterprise architecture. particularly versatile but note that transition to management
Originating from the distributed (multi-agent) systems level might be difficult. Our approach offers a medium-
area, Udupi and Singh introduced a systems requirements grained process structure instead.
type modelling approach for service interaction that includes A higher level service model is proposed within CMI [43].
pattern concepts [39]. They focus on agreement and enact- Here, e-Services build on a model of service-oriented pro-
ment of service engagements based on commitments of auto- cesses (SOP) for behavioural description. SOPs also model
nomous parties. Commitments of service engagements are supply chain type VOs as multi-enterprise processes (MEP)
combined as (virtual) organisations that include the policies that integrate and coordinate e-services and are executable
of involved participants and determine their interactions. Spe- by means of the collaboration management infrastructure
cification of such engagements is guided by design-patterns. (CMI). Overall, CMI introduces sophisticated models of sys-
The approach materialises by means of a governance archi- tem behaviour, but a transition path towards management
tecture [40]. In relation to our conceptual reference model, type modelling and organisation of coordination tasks is not
which emphasises the organisational level, this approach pre- part of the project. Such a path is subject of our conceptual
sents a complementary architectural model that could well reference model.
be adopted for e-service management systems. The WISE project [44] proposed a service federation
To complete this list, we mention the VO coordination approach that not only considers system requirements but
approach in PRODNET II [41] that builds on a complex also management type models. It introduces virtual business
process model and shows similarities to our virtual service processes to integrate services of members in trading com-
processes. The process structure includes services as abs- munities that resemble supply chain type VOs. Integration
tractions for coordination functionality on different hierar- follows a higher-level context of regulations named virtual
chical levels. The coordination approach materialises as an enterprise. A workflow-based ICT infrastructure layer sup-
infrastructure layer that provides mechanisms to define and ports definition, enactment, monitoring and analysis of vir-
enforce coordination processes. Our conceptual model shows tual business processes as well as some unstructured forms
similarities in terms of its structural process modelling of communication and coordination. Overall, WISE offers a
approach of virtual service processes and capabilities. It dif- process-based structural and lifecycle model of virtual enter-
fers in its focus on organisation of coordination management prises. Our work focuses on a refinement of the same kind of
that complements the PRODNET approach. models with respect to business service production and offers
a more detailed organisational model of VO coordination.
6.3 VO models based on software services The last project to mention here is Fetish-ETF [45]. It fol-
lows a peer-to-peer type VO approach for service providers
From a more technical perspective, service federation emer- of a tourism industry cluster. A promoter node utilises ser-
ged as a paradigm that serves well for modelling VO struc- vice market mechanisms for virtual enterprise initiation. He
tures as well as for the realisation of ICT infrastructure by promotes services either in atomic form or as value added
means of service-oriented software technology [6]. In VO services. The latter build on general distributed business pro-
modelling, software services represent shared assets and cesses. An ICT infrastructure supports the organisational
focus their peer-to-peer access within strategic networks. approach by mechanisms including service interaction, cata-
Software service compositions represent supply chains and logues and workflow-based composition. This approach
focus their distributed business processes. An aggregator role appears to work well for the specific domain that it targets.
constitutes a central point of responsibility for software ser- While following these lines, our work exhibits more versatile
vice brokerage and composition tasks. This model particu- process and organisational models for VO coordination.
larly matches scenarios of industry cluster integration.
Moreover, common standard languages and protocols as well 6.4 Organisational virtualisation of research laboratories
as availability of COTS-middleware render implementation
feasible for SMEs. As regards our case study, the concept of virtual laboratory
We shall briefly mention some projects that adopt virtual was also subject to prior investigation. Generally, the domain
VO modelling approaches, using respective abstractions of of e-Science calls for specific CNOs in form of heteroge-
software service and software service composition. One such neous, distributed problem solving environments that enable
project is WebBIS [42] that employs a system requirement groups of researchers located in different geographical places
type service model with rule-based coordination concept. It to work together and share resources like equipment, tools
introduces virtual enterprise services that specify and enforce and data [6]. This typically requires ICT infrastructure to sup-
their individual coordination logic by means of ECA rules. port remote operation, information management, simulation
They group in communities that resemble a peer-to-peer type and collaborative tools. Our approach to e-Science targets a

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narrower perspective of coordination management for allows anticipating multiple variants of enforcing general
structured experiments. The focus is on structured scientific coordinative regulations and captures these variants as orche-
processes of remote operation and information management stration idioms of interaction patterns. This enables effective
as well as their management in VOs. analysis and modelling of VO structures that allow for ad hoc
An Example of a general problem-solving environment optimisation of non-functional properties based on mission-
to support research collaboration is the Virtual Laboratory specific requirements.
(VL) project that proposes a reference architecture for scien- We illustrated the practical application of our model for
tific virtual laboratories [46]. It supports loosely structured systems requirement analysis by example of a case study
collaborations of researchers in peer-to-peer type VOs and on organisational virtualisation in computational chemistry
mainly considers requirements like management of large data e-Science. Based on current practice of computational poly-
sets, information sharing for collaboration and distributed morph prediction research and experiments, conceptual cate-
resource management. This approach is more general and gories of our reference model helped analysing interaction
covers different scenarios then our case study. Likewise, it structure as well as identifying coordinative dependencies
does not address the specific problems and requirements of and their variations. The result was a systems requirements
coordinating polymorph prediction labs. Our solution expli- model for organising planning and control of virtual poly-
citly considers individual requirements. morph prediction laboratories. In particular, this model anti-
In contrast to such collaborative environments, we finally cipates variants of polymorph prediction experiments and
mention an approach to workflow based e-Science. The Sedna allows ad hoc adjustment of operational interaction process
environment offers support for structured experimental pro- chains for rapid initialisation of mission specific virtual labo-
cesses [47]. Fundamentally, it proposes an architectural ratories.
approach for high-throughput computations by means of soft- Based on the conceptual reference model for virtual
ware service composition. A toolset supports design and business service production networks, the PARIS project is
deployment of scientific workflows as orchestrations of grid developing a holistic framework for service-oriented engi-
and web services. Scientific workflows build on a model neering of collaborative service networks [23]. This includes
of structured scientific experiment processes. The approach conceptions of a pattern-based SOA for virtual business ser-
showed its feasibility in a successful case study for poly- vice processes and a service-oriented development lifecycle
morph prediction e-Science. The Sedna approach underpins methodology for their planning and control. Furthermore,
e-Science support by structured experimental processes in the conceptual parts are realised by means of a model-driven
our example scenario. So far, it does not consider organisatio- development environment and a grid-based execution platt-
nal aspects or application in an inter-organisational context. form for virtual business service processes.
Our case study provides an extended model that can help to
extend Sedna for VO contexts. Acknowledgments This work is supported by Marie Curie
Intra-European Fellowship grant MEIF-CT-2005-025239 within the 6th
European Community Framework Programme.

7 Conclusion

In this paper, we proposed a model for regulation and


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